Details of the Drug

General Information of Drug (ID: DMA4BRV)

Drug Name

Elinogrel

Synonyms

Elinogrel; 936500-94-6; UNII-915Y8E749J; 915Y8E749J; 5-CHLORO-N-[[[4-[6-FLUORO-1,4-DIHYDRO-7-(METHYLAMINO)-2,4-DIOXO-3(2H)-QUINAZOLINYL]PHENYL]AMINO]CARBONYL]-2-THIOPHENESULFONAMIDE; PRT-060128; Elinogrel [USAN:INN]; PRT 060128; Elinogrel (USAN/INN); SCHEMBL160663; CHEMBL2103828; MolPort-035-941-202; ZINC43153259; BDBM50397204; AKOS025142086; NCGC00387478-01; AN-26210; FT-0724857; D09607; 500C946; 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

Indication

Disease Entry	ICD 11	Status	REF
Myocardial infarction	BA41-BA43	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

523.9

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H15ClFN5O5S2
IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
Canonical SMILES: CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F
InChI: InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
InChIKey: LGSDFTPAICUONK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16066663
CAS Number: 936500-94-6
UNII: 915Y8E749J
DrugBank ID: DB06350
TTD ID: D09VBE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 12 (P2RY12)	TTZ1DT0	P2Y12_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00984113) Pharmacokinetics of Elinogrel in Healthy Volunteers and Patients With Mild, Moderate, and Severe Renal Impairment. U.S. National Institutes of Health.
2	Elinogrel, a reversible P2Y12 receptor antagonist for the treatment of acute coronary syndrome and prevention of secondary thrombotic events. Curr Opin Investig Drugs. 2010 Mar;11(3):340-8.